ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate

C15H17BrO2S2 — CID 135393675

IUPACethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate
SMILESCCCCc1cc(C(=O)OCC)sc1-c1ccc(Br)s1
InChIInChI=1S/C15H17BrO2S2/c1-3-5-6-10-9-12(15(17)18-4-2)20-14(10)11-7-8-13(16)19-11/h7-9H,3-6H2,1-2H3
InChIKeyQRYYGFMXGKORCT-UHFFFAOYSA-N
MW373.34 g/mol
LogP5.76
Rot. Bonds6

About ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate

ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate (PubChem CID 135393675) has the molecular formula C15H17BrO2S2 and a molecular weight of 373.34 g/mol. Its IUPAC name is ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate
PubChem CID135393675
Molecular FormulaC15H17BrO2S2
Molecular Weight373.34 g/mol
Exact Mass371.99
IUPAC Nameethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate
SMILESCCCCc1cc(C(=O)OCC)sc1-c1ccc(Br)s1
InChIInChI=1S/C15H17BrO2S2/c1-3-5-6-10-9-12(15(17)18-4-2)20-14(10)11-7-8-13(16)19-11/h7-9H,3-6H2,1-2H3
InChIKeyQRYYGFMXGKORCT-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.34
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethylhexyl 4,6-dibromothieno[3,4-b]thiophene-2-carboxylate
CID 58280913
Methyl 4-(4-bromophenyl)thiophene-2-carboxylate
CID 2759829
5-Ethoxycarbonyl-4-(2-thienyl)thiophene-2-carboxylic acid
CID 288489
5-[2-(5-Methoxycarbonyl-2-thiophenyl)butan-2-yl]-2-thiophenecarboxylic acid methyl ester
CID 787920
Ethyl 6-bromo-3-methylthieno[3,2-B]thiophene-2-carboxylate
CID 16103493
Methyl 5-phenylthiophene-2-carboxylate
CID 2741515
Ethyl 6-bromo-1-benzothiophene-2-carboxylate
CID 13567982
Ethyl 3-thiophen-2-ylbenzoate
CID 162653930
Ethyl 2-phenylthiophene-3-carboxylate
CID 10399048
Ethyl 2-methyl-5-phenylthiophene-3-carboxylate
CID 71384067
Ethyl 5-(bromomethyl)thieno[3,2-b]thiophene-2-carboxylate
CID 137935579
Ethyl 2-(bromomethyl)-1-benzothiophene-3-carboxylate
CID 177798706

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate (CID 135393675) is ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate is CCCCc1cc(C(=O)OCC)sc1-c1ccc(Br)s1.
What is the InChIKey of ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate?
The InChIKey is QRYYGFMXGKORCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2S2/c1-3-5-6-10-9-12(15(17)18-4-2)20-14(10)11-7-8-13(16)19-11/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate?
ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate has a molecular weight of 373.34 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromothiophen-2-yl)-4-butylthiophene-2-carboxylate is sourced from PubChem (CID 135393675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).